k-points in imag_aniso_gap_FS files not printed correctly

[mdogan]

Hello,

I'm trying to compute the superconducting gap of a system on the Fermi surface, closely following the tutorial at [https://docs.epw-code.org/doc/MgB2.html]. However, the k-points in the imag_aniso_gap_FS files are all printed as (0,0,0). Other than that, everything seems to have gone well. My guess is that it is somehow related to the fact that I restarted this calculation after computing the electron-phonon matrix elements in a separate run (see epw1.in & epw1.out in the attachments). All attachments can be found at [https://www.dropbox.com/sh/9fxyns152apl ... Nt27a?dl=0].


The calculations that generated these imag_aniso_gap_FS files are epw2.in (ran first) and epw2r.in (ran second), each running a single temperature. Both temperatures resulted in the k-point misprinting. The outputs have the warning:

Code: Select all

                   RESTART - RESTART - RESTART - RESTART
     Restart is done without reading PWSCF save file.
     Be aware that some consistency checks are therefore not done.

Many parameters (lattice parameters etc.) are printed as zero in the output file and it says "number of k points= 0", but, after it starts solving the anisotropic Eliashberg equations, the calculations seem to be correct. So, is there a way to restart these calculations so that the program prints the k-points correctly? Thank you very much!

Best,
Mehmet Dogan

[hpaudya1]

Hi Mehmet,

It has been updated in the latest version of the code, for which the lattice vectors are read from the 'crystal.fmt' file. Please have a look at:
https://gitlab.com/QEF/q-e/-/blob/devel ... d.f90#L103

and do not forget to provide 'crystal.fmt' file while restart.

Best,
Hari Paudyal

[mdogan]

Hi Hari,

Thank you very much for your response! I compiled QE 6.7 and resubmitted the job to run with that version. Do I need to change anything in the input or is it going to find the crystal.fmt file which is in the directory?

Best,
Mehmet

[hpaudya1]

Hi Mehmet,

I am not sure which version you are using, I guess that may be one of the developer version where I had missed this to update. For this, I do not think you need to change your restart input, but make sure the 'crystal.fmt' file is present in your directory.

Best,
Hari Paudyal

[mdogan]

Hi Hari,

Thank you for letting me know. I'm using the QE version 6.7 linked on the page [https://docs.epw-code.org/doc/DownloadA ... -epw-5-3-1]. The supercond.f90 file I have seems identical to the one you linked.

Best,
Mehmet

[hpaudya1]

Hi Mehmet,

Yes, it had been updated before the release of qe-6.7, you should get the correct k-points in imag_aniso_gap_FS files with qe-6.7.

Best,
Hari